5-methoxy-N-[[3-[2-[methyl-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]amino]-2-oxoethyl]phenyl]methyl]-4-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide

C44H48F3N5O7 — CID 170070232

About 5-methoxy-N-[[3-[2-[methyl-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]amino]-2-oxoethyl]phenyl]methyl]-4-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide

5-methoxy-N-[[3-[2-[methyl-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]amino]-2-oxoethyl]phenyl]methyl]-4-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide (PubChem CID 170070232) has the molecular formula C44H48F3N5O7 and a molecular weight of 815.89 g/mol. Its IUPAC name is 5-methoxy-N-[[3-[2-[methyl-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]amino]-2-oxoethyl]phenyl]methyl]-4-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-methoxy-N-[[3-[2-[methyl-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]amino]-2-oxoethyl]phenyl]methyl]-4-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide
• PubChem CID: 170070232
• Molecular Formula: C44H48F3N5O7
• Molecular Weight: 815.89 g/mol
• Exact Mass: 815.35
• IUPAC Name: 5-methoxy-N-[[3-[2-[methyl-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]amino]-2-oxoethyl]phenyl]methyl]-4-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide
• SMILES: C=C1CCC(N2C(=O)c3ccc(OCCCCN(C)C(=O)Cc4cccc(CNC(=O)c5cc(/C=C/C6CCC(C(F)(F)F)CC6)c(OC)cn5)c4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C44H48F3N5O7/c1-27-9-18-37(41(55)50-27)52-42(56)34-17-16-33(24-35(34)43(52)57)59-20-5-4-19-51(2)39(53)22-29-7-6-8-30(21-29)25-49-40(54)36-23-31(38(58-3)26-48-36)13-10-28-11-14-32(15-12-28)44(45,46)47/h6-8,10,13,16-17,21,23-24,26,28,32,37H,1,4-5,9,11-12,14-15,18-20,22,25H2,2-3H3,(H,49,54)(H,50,55)/b13-10+
• InChIKey: LFHZSOPILVPGQN-JLHYYAGUSA-N
• XLogP: 6.65
• TPSA: 147.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.89
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[[3-[2-[methyl-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]amino]-2-oxoethyl]phenyl]methyl]-4-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide?

The IUPAC name of 5-methoxy-N-[[3-[2-[methyl-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]amino]-2-oxoethyl]phenyl]methyl]-4-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide (CID 170070232) is 5-methoxy-N-[[3-[2-[methyl-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]amino]-2-oxoethyl]phenyl]methyl]-4-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide.

What is the SMILES notation for 5-methoxy-N-[[3-[2-[methyl-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]amino]-2-oxoethyl]phenyl]methyl]-4-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide?

The canonical SMILES for 5-methoxy-N-[[3-[2-[methyl-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]amino]-2-oxoethyl]phenyl]methyl]-4-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide is C=C1CCC(N2C(=O)c3ccc(OCCCCN(C)C(=O)Cc4cccc(CNC(=O)c5cc(/C=C/C6CCC(C(F)(F)F)CC6)c(OC)cn5)c4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-methoxy-N-[[3-[2-[methyl-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]amino]-2-oxoethyl]phenyl]methyl]-4-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide?

The InChIKey is LFHZSOPILVPGQN-JLHYYAGUSA-N. The full InChI is InChI=1S/C44H48F3N5O7/c1-27-9-18-37(41(55)50-27)52-42(56)34-17-16-33(24-35(34)43(52)57)59-20-5-4-19-51(2)39(53)22-29-7-6-8-30(21-29)25-49-40(54)36-23-31(38(58-3)26-48-36)13-10-28-11-14-32(15-12-28)44(45,46)47/h6-8,10,13,16-17,21,23-24,26,28,32,37H,1,4-5,9,11-12,14-15,18-20,22,25H2,2-3H3,(H,49,54)(H,50,55)/b13-10+.

What are the key properties of 5-methoxy-N-[[3-[2-[methyl-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]amino]-2-oxoethyl]phenyl]methyl]-4-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide?

5-methoxy-N-[[3-[2-[methyl-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]amino]-2-oxoethyl]phenyl]methyl]-4-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide has a molecular weight of 815.89 g/mol, XLogP of 6.65, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-N-[[3-[2-[methyl-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]amino]-2-oxoethyl]phenyl]methyl]-4-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide is sourced from PubChem (CID 170070232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).